CID 13672138

104417-24-5

Structural Information

Molecular Formula
C24H30N6O3
SMILES
CCC1=CC(=O)N(N1C2=CC=C(C=C2)[N+](=O)[O-])CCCN3CCN(CC3)C4=NC=CC(=C4)C
InChI
InChI=1S/C24H30N6O3/c1-3-20-18-24(31)28(29(20)21-5-7-22(8-6-21)30(32)33)12-4-11-26-13-15-27(16-14-26)23-17-19(2)9-10-25-23/h5-10,17-18H,3-4,11-16H2,1-2H3
InChIKey
LOSWLYDMCFLQKV-UHFFFAOYSA-N
Compound name
5-ethyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

450.23795 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.24523 209.1
[M+Na]+ 473.22717 223.7
[M+NH4]+ 468.27177 213.4
[M+K]+ 489.20111 220.6
[M-H]- 449.23067 214.9
[M+Na-2H]- 471.21262 216.3
[M]+ 450.23740 212.5
[M]- 450.23850 212.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe